7-tert-butyl-3-ethylchromen-2-one

C15H18O2 — CID 89010993

IUPAC7-tert-butyl-3-ethylchromen-2-one
SMILESCCc1cc2ccc(C(C)(C)C)cc2oc1=O
InChIInChI=1S/C15H18O2/c1-5-10-8-11-6-7-12(15(2,3)4)9-13(11)17-14(10)16/h6-9H,5H2,1-4H3
InChIKeyOCUCHLUVLBXIEJ-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.65
Rot. Bonds1

About 7-tert-butyl-3-ethylchromen-2-one

7-tert-butyl-3-ethylchromen-2-one (PubChem CID 89010993) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 7-tert-butyl-3-ethylchromen-2-one.

Molecular Properties

Compound Name7-tert-butyl-3-ethylchromen-2-one
PubChem CID89010993
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name7-tert-butyl-3-ethylchromen-2-one
SMILESCCc1cc2ccc(C(C)(C)C)cc2oc1=O
InChIInChI=1S/C15H18O2/c1-5-10-8-11-6-7-12(15(2,3)4)9-13(11)17-14(10)16/h6-9H,5H2,1-4H3
InChIKeyOCUCHLUVLBXIEJ-UHFFFAOYSA-N
XLogP3.65
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3-ethylchromen-2-one?
The IUPAC name of 7-tert-butyl-3-ethylchromen-2-one (CID 89010993) is 7-tert-butyl-3-ethylchromen-2-one.
What is the SMILES notation for 7-tert-butyl-3-ethylchromen-2-one?
The canonical SMILES for 7-tert-butyl-3-ethylchromen-2-one is CCc1cc2ccc(C(C)(C)C)cc2oc1=O.
What is the InChIKey of 7-tert-butyl-3-ethylchromen-2-one?
The InChIKey is OCUCHLUVLBXIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-5-10-8-11-6-7-12(15(2,3)4)9-13(11)17-14(10)16/h6-9H,5H2,1-4H3.
What are the key properties of 7-tert-butyl-3-ethylchromen-2-one?
7-tert-butyl-3-ethylchromen-2-one has a molecular weight of 230.31 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3-ethylchromen-2-one is sourced from PubChem (CID 89010993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).